| SpectraBase Compound ID | 4iJ4A1NGIWj |
|---|---|
| InChI | InChI=1S/C13H7BrO3/c14-11-10(6-3-7-15)12(16)8-4-1-2-5-9(8)13(11)17/h1-7H/b6-3+ |
| InChIKey | PDDDDMVJTKBZHA-ZZXKWVIFSA-N |
| Mol Weight | 291.1 g/mol |
| Molecular Formula | C13H7BrO3 |
| Exact Mass | 289.957857 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HqWMCCLD6hR |
|---|---|
| Name | 3-(3-Bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)propenal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 289.957857082 u |
| Formula | C13H7BrO3 |
| InChI | InChI=1S/C13H7BrO3/c14-11-10(6-3-7-15)12(16)8-4-1-2-5-9(8)13(11)17/h1-7H/b6-3+ |
| InChIKey | PDDDDMVJTKBZHA-ZZXKWVIFSA-N |
| SMILES | C(\C=C\C=1C(C2=C(C(C1Br)=O)C=CC=C2)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957615 |